(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid

C35H35FN6O5 — CID 90311562

IUPAC(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)O)C4Cc4ccccc4)nc(-c4ccc(C(N)=O)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H35FN6O5/c1-46-24-12-10-23(29(19-24)47-2)20-39-33-31-30(25-13-11-22(32(37)43)18-27(25)36)40-34(42(31)16-14-38-33)26-9-6-15-41(35(44)45)28(26)17-21-7-4-3-5-8-21/h3-5,7-8,10-14,16,18-19,26,28H,6,9,15,17,20H2,1-2H3,(H2,37,43)(H,38,39)(H,44,45)/t26-,28?/m1/s1
InChIKeySWGNHTIFKXVVGT-HSLSYKTRSA-N
MW638.70 g/mol
LogP5.73
Rot. Bonds10

About (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid

(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid (PubChem CID 90311562) has the molecular formula C35H35FN6O5 and a molecular weight of 638.70 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
PubChem CID90311562
Molecular FormulaC35H35FN6O5
Molecular Weight638.70 g/mol
Exact Mass638.27
IUPAC Name(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)O)C4Cc4ccccc4)nc(-c4ccc(C(N)=O)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H35FN6O5/c1-46-24-12-10-23(29(19-24)47-2)20-39-33-31-30(25-13-11-22(32(37)43)18-27(25)36)40-34(42(31)16-14-38-33)26-9-6-15-41(35(44)45)28(26)17-21-7-4-3-5-8-21/h3-5,7-8,10-14,16,18-19,26,28H,6,9,15,17,20H2,1-2H3,(H2,37,43)(H,38,39)(H,44,45)/t26-,28?/m1/s1
InChIKeySWGNHTIFKXVVGT-HSLSYKTRSA-N
XLogP5.73
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid (CID 90311562) is (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid is COc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)O)C4Cc4ccccc4)nc(-c4ccc(C(N)=O)cc4F)c23)c(OC)c1.
What is the InChIKey of (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is SWGNHTIFKXVVGT-HSLSYKTRSA-N. The full InChI is InChI=1S/C35H35FN6O5/c1-46-24-12-10-23(29(19-24)47-2)20-39-33-31-30(25-13-11-22(32(37)43)18-27(25)36)40-34(42(31)16-14-38-33)26-9-6-15-41(35(44)45)28(26)17-21-7-4-3-5-8-21/h3-5,7-8,10-14,16,18-19,26,28H,6,9,15,17,20H2,1-2H3,(H2,37,43)(H,38,39)(H,44,45)/t26-,28?/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 638.70 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90311562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).